Showing metabocard for CE(MonoMe(13,5)) (BMDB0064170)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:49 UTC
Update Date2020-04-22 15:57:30 UTC
BMDB IDBMDB0064170
Secondary Accession Numbers
  • BMDB64170
Metabolite Identification
Common NameCE(MonoMe(13,5))
DescriptionCE(MonoMe(13,5)) belongs to the family of cholesteryl esters, whose structure is characetized by a cholesterol esterified at the 3-position with a fatty acid. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). CE(MonoMe(13,5)) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cholesteryl esterHMDB
Cholest-5-en-3β-yl(14,17-epoxy-15,16-dimethyldocosa-14,16-dienoate)HMDB
Cholesteryl ester(monome(13,5))HMDB
14,17-Epoxy-15,16-dimethic aciddocosa-14,16-dienoylHMDB
Cholesteryl 1-14,17-epoxy-15,16-dimethic aciddocosa-14,16-dienoylHMDB
14,17-Epoxy-15,16-dimethatedocosa-14,16-dienoylHMDB
Cholesteryl 1-14,17-epoxy-15,16-dimethatedocosa-14,16-dienoylHMDB
CE(monome(13,5)/0:0)HMDB
MonoMe(13,5) ceHMDB
Cholesterol ester(monome(13,5)/0:0)HMDB
MonoMe(13,5) cholesterol esterHMDB
Cholesteryl ester(monome(13,5)/0:0)HMDB
MonoMe(13,5) cholesteryl esterHMDB
1-14,17-Epoxy-15,16-dimethyldocosa-14,16-dienoyl-cholesterolHMDB
Cholest-5-en-3b-yl(14,17-epoxy-15,16-dimethyldocosa-14,16-dienoate)HMDB
Cholest-5-en-3β-yl(14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic acid)HMDB
Cholest-5-en-3b-yl(14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic acid)HMDB
Chemical FormulaC50H84O3
Average Molecular Weight733.2002
Monoisotopic Molecular Weight732.642046554
IUPAC Name2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Traditional Name2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
CAS Registry NumberNot Available
SMILES
[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C
InChI Identifier
InChI=1S/C50H84O3/c1-8-9-18-24-41-35-39(5)47(52-41)25-19-16-14-12-10-11-13-15-17-20-26-48(51)53-42-31-33-49(6)40(36-42)27-28-43-45-30-29-44(38(4)23-21-22-37(2)3)50(45,7)34-32-46(43)49/h27,35,37-38,42-46H,8-26,28-34,36H2,1-7H3
InChI KeyUHOBLEHHPUMPEW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentCholesteryl esters
Alternative Parents
Substituents
  • Cholesteryl ester
  • Cholesterol
  • Cholestane-skeleton
  • Delta-5-steroid
  • Furanoid fatty acid
  • Fatty acyl
  • Furan
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.45ALOGPS
logP15.75ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity226.16 m³·mol⁻¹ChemAxon
Polarizability97.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ls-1009002600-40428624bdd8adfa1aceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ldr-2209001000-f8bbb6717a585fe85d21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-5109002000-d7340875467870eb1b81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0006000900-5da86d2ef299018a5933View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0109000200-48938c885980c27c1008View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-0109000000-eb3eef0c31095a31e381View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-1229001600-5038e2620e19f4b0ffa0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05xu-9233005100-15b19579d66c171f3581View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7930101000-9a674d9ccf6e6a29eef3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0002000900-0cb684d21a468582eac6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0104002900-4843018933773de385ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-8901001200-6b7b3f9018160be441e2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0061674
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034836
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770403
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available